CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107446 (7944)

Formula C₁₇H₁₄N₄

MW 274.32

InChIKey NJFGXLMDWIXVEW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.0455

PSA 56.73

MR 85.7414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.94129

PM7_Total_Energy_ev -3020.14745

PM7_Electronic_Energy_ev -21436.21001

PM7_Dipole_Debye 5.209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 300.53

PM7_COSMO_Volue_cubic_ang 323.15

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 2.90478231484089

OPENEYE_Name 2-(m-tolyl)pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3cn(nc3c(n2)N)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)n1nc2c(c1)c1ccccc1nc2N

InChI 1/C17H14N4/c1-11-5-4-6-12(9-11)21-10-14-13-7-2-3-8-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H14N4/c1-11-5-4-6-12(9-11)21-10-14-13-7-2-3-8-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)

AuxInfo 1/1/N:17,1,2,3,5,7,4,6,8,9,12,15,10,11,13,14,16,21,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;s11;d7s8;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;;5.8303,4.3359,0;.8679,1.5134,0;5.3306,5.2021,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;4.3305,5.2083,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;3.8346,6.0766,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;.8679,2.0134,0;5.5819,5.6344,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;3.4004,5.8286,0;4.2687,6.3246,0;3.5866,6.5108,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL107446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.sdf

Formula	C₁₇H₁₄N₄
MW	274.32
InChIKey	NJFGXLMDWIXVEW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.0455
PSA	56.73
MR	85.7414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.94129
PM7_Total_Energy_ev	-3020.14745
PM7_Electronic_Energy_ev	-21436.21001
PM7_Dipole_Debye	5.209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	300.53
PM7_COSMO_Volue_cubic_ang	323.15
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	2.90478231484089
OPENEYE_Name	2-(m-tolyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)N)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)n1nc2c(c1)c1ccccc1nc2N
InChI	1/C17H14N4/c1-11-5-4-6-12(9-11)21-10-14-13-7-2-3-8-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H14N4/c1-11-5-4-6-12(9-11)21-10-14-13-7-2-3-8-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)
AuxInfo	1/1/N:17,1,2,3,5,7,4,6,8,9,12,15,10,11,13,14,16,21,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;s11;d7s8;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;;5.8303,4.3359,0;.8679,1.5134,0;5.3306,5.2021,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;4.3305,5.2083,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;3.8346,6.0766,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;.8679,2.0134,0;5.5819,5.6344,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;3.4004,5.8286,0;4.2687,6.3246,0;3.5866,6.5108,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL107446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107446.sdf